PubChemLite - (1s,2r,18r,19r,22s,25r,28r,40s)-5,15-dichloro-48-[(2s,3r,4s,5s,6r)-3-[(2s,4s,5s,6s)-4-[4-(4-chlorophenyl)anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,20,23,26,32,35,37,42,44-decahydroxy-22-(2-hydroxy-2-iminoethyl)-19-[[(2r)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid (C78H82Cl3N9O24)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=N[C@H](C(=N[C@H]5C(=N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](N=C([C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)N=C7O)O)C(=O)O)O)O)CC(=N)O)O)N=C([C@@H](CC(C)C)NC)O)O)Cl)CO)O)O)(C)NC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)O

InChI

InChI=1S/C78H82Cl3N9O24/c1-31(2)20-46(83-5)70(101)88-61-63(96)36-11-18-50(44(80)22-36)110-52-24-38-25-53(67(52)114-77-68(66(99)65(98)54(30-91)112-77)113-56-29-78(4,69(100)32(3)109-56)90-40-15-8-34(9-16-40)33-6-13-39(79)14-7-33)111-51-19-12-37(23-45(51)81)64(97)62-75(106)87-60(76(107)108)43-26-41(92)27-49(94)57(43)42-21-35(10-17-48(42)93)58(72(103)89-62)86-73(104)59(38)85-71(102)47(28-55(82)95)84-74(61)105/h6-19,21-27,31-32,46-47,54,56,58-66,68-69,77,83,90-94,96-100H,20,28-30H2,1-5H3,(H2,82,95)(H,84,105)(H,85,102)(H,86,104)(H,87,106)(H,88,101)(H,89,103)(H,107,108)/t32-,46+,47-,54+,56-,58+,59+,60-,61+,62-,63+,64+,65+,66-,68+,69+,77-,78-/m0/s1

InChIKey

NMUWIHRAGAMWPU-MKHBUJJFSA-N

Compound name

(1S,2R,18R,19R,22S,25R,28R,40S)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[4-(4-chlorophenyl)anilino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,20,23,26,32,35,37,42,44-decahydroxy-22-(2-hydroxy-2-iminoethyl)-19-[[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1634.461176	289.6
[M+Na]+	1656.443118	303.3
[M-H]-	1632.446624	290.7
[M+NH4]+	1651.487723	293.8
[M+K]+	1672.417058	285.3
[M+H-H2O]+	1616.451160	281.4
[M+HCOO]-	1678.452101	294.2
[M+CH3COO]-	1692.467751	295.3
[M+Na-2H]-	1654.428566	302.8
[M]+	1633.45335142	306.6
[M]-	1633.45444858	306.6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe